Tag: Materials Science

Materials

Presents the first complete machine learning method for accelerating plane-wave DFT in materials under the PAW formalism, formalizing seven criteria that a Complete Neural Electronic Initializer must satisfy and addressing two missing structure-dependent components: augmentation occupancies and spin initialization.

Materials

A materials science dataset hosted on HuggingFace, supporting machine learning and materials science cross-disciplinary research, containing relevant domain training or evaluation samples.

Materials

A comprehensive materials science dataset with ~500K peer-reviewed publications, 139K phase diagrams, 409K crystalline nanostructures, and 1M+ physical property sets, enabling computational materials design and ML-driven materials informatics research.

Materials

A collection of domain ontologies for materials science and engineering, providing semantic organization of core concepts including structure, properties, processing, and performance for knowledge reasoning applications.

Materials

A materials science demonstration dataset hosted on HuggingFace under the SciFy account, showcasing data organization and access patterns for materials science applications.